David Santos-Carballal
@santos-carballal.eu
Computational chemist and researcher at the School of Chemistry, University of Leeds
Pinned
![Vacancy Ordering in Fe-Deficient Iron Sulfide with the NiAs-Type Structure
David Santos-Carballal, and Nora H. de Leeuw
https://doi.org/10.1021/acs.jpcc.4c05199
An Fe-deficient iron sulfide thin film with a nickeline (NiAs) type structure has been reported with a stoichiometry close to greigite (Fe3S4) [Davis, E. M.; et al. Phys. Chem. Chem. Phys. 2019, 21, 20204–20210]. We have investigated the Fe-vacancy ordering in the nonstoichiometric iron sulfide with the NiAs-like structure using density functional theory calculations with a Hubbard Hamiltonian and long-range dispersion corrections [DFT + U – D3(BJ)]. We applied canonical statistical mechanics to study the thermodynamics of ordering and in the most stable configuration we found the same concentration of Fe deficiencies in each layer along the c axis. We discuss the probabilities of the configurations and the averages of observables, such as lattice parameters and magnetic moments, as a function of temperature. At equilibrium, the Fe-deficient iron sulfide is expected to be fully ordered. The predicted electronic properties of the most stable configuration suggest that this material is antiferromagnetic. The simulated electronic structure shows that the most stable configuration of the Fe-deficient iron sulfide has semimetallic properties.](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:aqd4kfmzg3footdigcaf65jg/bafkreifgqcdyjdz3qzhovu66nvjb63skisr6teal5qcxy2hvjekjo7b434@jpeg)
[1/2] Is the Fe-deficient iron sulfide with the NiAs-type structure disordered? My article with Prof Nora de Leeuw @universityofleeds.bsky.social and @uugeo.bsky.social in @pubs.acs.org Journal of Physical Chemistry C investigates the vacancy ordering in this material doi.org/10.1021/acs.....
[1/2] Is the Fe-deficient iron sulfide with the NiAs-type structure disordered? My article with Prof Nora de Leeuw @universityofleeds.bsky.social and @uugeo.bsky.social in @pubs.acs.org Journal of Physical Chemistry C investigates the vacancy ordering in this material doi.org/10.1021/acs.....
April 8, 2025 at 3:58 PM
[1/2] Is the Fe-deficient iron sulfide with the NiAs-type structure disordered? My article with Prof Nora de Leeuw @universityofleeds.bsky.social and @uugeo.bsky.social in @pubs.acs.org Journal of Physical Chemistry C investigates the vacancy ordering in this material doi.org/10.1021/acs.....
Excellent piece. I fully share the sentiment of the author. Research papers have become a commodity which sole purpose is to lengthen CVs and support career progression applications. Nowadays papers are published to be cited, but not to be read. blogs.lse.ac.uk/impactofsoci...
Does authorship mean anything when academic papers are simply citable tokens?
The bibliometric infrastructure of citations has become an inescapable organising feature of academic life. Drawing on a range of evidence of the use and misuse of citations data, Stuart Macdonald …
blogs.lse.ac.uk
February 18, 2025 at 9:12 AM
Excellent piece. I fully share the sentiment of the author. Research papers have become a commodity which sole purpose is to lengthen CVs and support career progression applications. Nowadays papers are published to be cited, but not to be read. blogs.lse.ac.uk/impactofsoci...